GENERAL INFO

Title: /29 29_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474517
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H15BN3O
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -691.764098174 Eh

Spin

S^2

S**2 before annihilation = 0.7883

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8310 2.1551 0.6419 2.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7597 -91.7777 -96.5830 -0.5535 -1.6967 3.1674

JOB |

Energies

Energy Value Units
SCF Done: -691.764098174 Eh
Zero-point correction 0.252296 Eh
Thermal correction to Energy 0.267336 Eh
Thermal correction to Enthalpy 0.268280 Eh
Thermal correction to Gibbs Free Energy 0.209024 Eh
Sum of electronic and zero-point Energies -691.511802 Eh
Sum of electronic and thermal Energies -691.496763 Eh
Sum of electronic and thermal Enthalpies -691.495818 Eh
Sum of electronic and thermal Free Energies -691.555075 Eh

Spin

S^2

S**2 before annihilation = 0.7883

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8310 2.1551 0.6419 2.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7597 -91.7777 -96.5830 -0.5535 -1.6967 3.1674

JOB |

Energies

Energy Value Units
SCF Done: -692.514752384 Eh

Energy Value Units
HF -692.5147524 Eh

Spin

S^2

S**2 before annihilation = 0.7865

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5469 2.0163 0.5772 2.1674

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4520 -93.0310 -97.0985 -0.3035 -1.4626 3.2069

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